3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid

• ChemBase ID: 4006
• Molecular Formular: C36H36CoN4O8
• Molecular Mass: 711.62624
• Monoisotopic Mass: 711.18650913
• SMILES: Cc1c(CCC(=O)O)c2=Cc3c(C)c(CCC(=O)O)c4C=c5n6c(=Cc7c(C)c(CCC(=O)O)c8C=c1n2[Co]6(n78)n34)c(CCC(=O)O)c5C
• Canonical SMILES: OC(=O)CCc1c(C)c2n3c1C=c1c(C)c(c4=Cc5n6[Co]3(n14)n1c(=C2)c(CCC(=O)O)c(c1=Cc6c(c5C)CCC(=O)O)C)CCC(=O)O
• InChI: InChI=1S/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
• InChIKey: YMJSUHOSFAHJRH-MXOXSBADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
• IUPAC Traditional name: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
• Synonyms: Coproporphyrin I Containing Co(Iii)

Database IDs

• PubChem SID: 160967441; 46508034
• PubChem CID: 5476798

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4791813
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.09980201
• LogD (pH = 7.4): -7.0186357
• Log P: 5.6284
• Molar Refractivity: 182.214 cm^3
• Polarizability: 74.21589 Å^3
• Polar Surface Area: 168.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.85
• LOG S: -2.95
• Solubility (Water): 8.07e-01 g/l

DETAILS

DrugBank - DB04423

Drug information: experimental